Figure4
Figure 4. (A) Experimentally synthesized cocrystal structure[38], and (B–F) 1:2 HMX: CL-20 cocrystal structures after DFT-D3 structure optimization at zero pressure. The (B–F) structures correspond to IDs C415, C420, D477, E400, and F111 in Table 2, respectively. HMX: 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane; CL-20: 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane; DFT: density functional theory.
